Graph Inference on MoLEcular Topology
☆26Mar 25, 2023Updated 3 years ago
Alternatives and similar repositories for gimlet
Users that are interested in gimlet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Tool collection to integrate and mix OpenEye and OpenMM☆14Jul 17, 2023Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Jan 5, 2026Updated 2 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated 2 weeks ago
- OpenMM plugin to define forces with neural networks☆32Jan 9, 2020Updated 6 years ago
- Graph-based molecule modeling toolkit for cheminformatics☆219Feb 28, 2026Updated 3 weeks ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Sep 18, 2024Updated last year
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- Deep learning meets molecular dynamics.☆186May 3, 2019Updated 6 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year
- Automatically differentiable atomistic potentials for molecular simulations☆56Jul 3, 2018Updated 7 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Mar 18, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 5 months ago
- HiCOPS: Computational framework for peptide identification from MS data through accelerated database search☆10Mar 24, 2023Updated 3 years ago
- Iterators with message passing and feedback loops☆22Apr 14, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 3 weeks ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Feb 10, 2020Updated 6 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 4 months ago
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Aug 3, 2024Updated last year
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆16Jan 12, 2021Updated 5 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆141Mar 16, 2026Updated last week
- ☆61Jul 10, 2025Updated 8 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Jun 2, 2025Updated 9 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆200Jul 6, 2023Updated 2 years ago